2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C62H61N3O — CID 153478010

About 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478010) has the molecular formula C62H61N3O and a molecular weight of 870.23 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478010
• Molecular Formula: C62H61N3O
• Molecular Weight: 870.23 g/mol
• Exact Mass: 869.52
• IUPAC Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5c(C(C)(CC)CC)cccc5C(C)(CC)CC)cc4C([2H])([2H])[2H])c3)c2)cc1
• InChI: InChI=1S/C62H61N3O/c1-9-61(7,10-2)52-24-19-25-53(62(8,11-3)12-4)58(52)46-32-33-55(42(6)36-46)65-56-26-18-23-50(59(56)64-60(65)51-22-16-17-27-57(51)66)48-37-47(43-20-14-13-15-21-43)38-49(39-48)54-40-45(34-35-63-54)44-30-28-41(5)29-31-44/h13-40,66H,9-12H2,1-8H3/i5D3,6D3
• InChIKey: CZANDKUBWGCBSH-SCPKHUGHSA-N
• XLogP: 16.90
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.23
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 153478010) is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5c(C(C)(CC)CC)cccc5C(C)(CC)CC)cc4C([2H])([2H])[2H])c3)c2)cc1.

What is the InChIKey of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is CZANDKUBWGCBSH-SCPKHUGHSA-N. The full InChI is InChI=1S/C62H61N3O/c1-9-61(7,10-2)52-24-19-25-53(62(8,11-3)12-4)58(52)46-32-33-55(42(6)36-46)65-56-26-18-23-50(59(56)64-60(65)51-22-16-17-27-57(51)66)48-37-47(43-20-14-13-15-21-43)38-49(39-48)54-40-45(34-35-63-54)44-30-28-41(5)29-31-44/h13-40,66H,9-12H2,1-8H3/i5D3,6D3.

What are the key properties of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 870.23 g/mol, XLogP of 16.90, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).